Compound Detail

CHEMBL1744433

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O=C([O-])c1cc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c4)cc3)cc2)cc(S(=O)(=O)[O-])c1O.[Na+].[Na+].[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1744433
Phase	Preclinical
Structure Type	MOL
InChI Key	KJDXAMMWGIGMEM-UHFFFAOYSA-J
Parent Compound	CHEMBL445617
Active Moiety	CHEMBL445617

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

744.7

MW (Da)

2.26

ALogP

HBA

HBD

316.1

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.12

IC50 3 meas. best 4.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MT4 CHEMBL388	EC50	5.12	4.7	7500.0	2
MOLT-4 CHEMBL614177	IC50	4.43	4.43	37000.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.28	4.28	52500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MT4	EC50	=	7500.0	nM	5.12	Antiviral activity against HIV-1 in MT-4 cells was evaluated by using a clinical...	8336338
MOLT-4	IC50	=	37000.0	nM	4.43	Inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell	8336338
Human immunodeficiency virus 1	EC50	=	52500.0	nM	4.28	Antiviral activity against HIV-1 (HTLV-IIIB) in MT-4 cells	8336338
MT4	EC50	=	52500.0	nM	4.28	Evaluated for 50% antiviral effective concentration based on inhibition of HIV-1...	1282569

PubMed	DOI	Target Context	# Activities
8336338	10.1021/jm00066a008	MOLT-4	6
8336338	10.1021/jm00066a008	Human immunodeficiency virus 1	2
8336338	10.1021/jm00066a008	MT4	2
1282569	10.1021/jm00104a010	Human immunodeficiency virus type 1 reverse transcriptase	2
1282569	10.1021/jm00104a010	MT4	2

Data from ChEMBL 36 via Core Engine